5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H35N3O3 — CID 43859231

About 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859231) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43859231
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(C2CCCCC2)C3=O)cc1
• InChI: InChI=1S/C29H35N3O3/c1-19(2)17-18-35-24-15-11-21(12-16-24)28-25-26(20-9-13-23(34-3)14-10-20)30-31-27(25)29(33)32(28)22-7-5-4-6-8-22/h9-16,19,22,28H,4-8,17-18H2,1-3H3,(H,30,31)
• InChIKey: HNEASJCVEKQORX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859231) is 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(C2CCCCC2)C3=O)cc1.

What is the InChIKey of 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is HNEASJCVEKQORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-19(2)17-18-35-24-15-11-21(12-16-24)28-25-26(20-9-13-23(34-3)14-10-20)30-31-27(25)29(33)32(28)22-7-5-4-6-8-22/h9-16,19,22,28H,4-8,17-18H2,1-3H3,(H,30,31).

What are the key properties of 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 473.62 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).